2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid

C12H13FN2O5 — CID 107013997

IUPAC2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCNC(=O)NC(=O)C(C)Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-6(10(16)15-12(19)14-2)20-8-5-3-4-7(13)9(8)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyKZVUGZUURCPKEM-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.75
Rot. Bonds4

About 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid

2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 107013997) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID107013997
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCNC(=O)NC(=O)C(C)Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-6(10(16)15-12(19)14-2)20-8-5-3-4-7(13)9(8)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyKZVUGZUURCPKEM-UHFFFAOYSA-N
XLogP0.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43084667
2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 107013925
N-(methylcarbamoyl)-2-(2-methylphenoxy)propanamide
CID 60625654
(2R)-N-(methylcarbamoyl)-2-(2-phenylphenoxy)propanamide
CID 7986963
(2R)-2-(2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 7815932
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-(methylcarbamoyl)propanamide
CID 63366328
2-fluoro-6-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzamide
CID 63571062
2-[2-(aminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 43115833
2-[2-(2-hydroxyethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 107713094
2-[4-fluoro-2-(methylaminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 107695387
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
(2S)-2-(2,5-dichlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 40744738

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 107013997) is 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid is CNC(=O)NC(=O)C(C)Oc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is KZVUGZUURCPKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-6(10(16)15-12(19)14-2)20-8-5-3-4-7(13)9(8)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid?
2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 284.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107013997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).